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{
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{
"id": "mp-867879",
"created_at": "2022-09-04T14:48:29.307893Z",
"structure_string": "Sm2 Hg6\n1.0\n3.386401 -5.865418 0.000000\n3.386401 5.865418 0.000000\n0.000000 0.000000 5.048349\nSm Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.164589 0.329177 0.250000 Hg\n0.670823 0.835411 0.250000 Hg\n0.164589 0.835411 0.250000 Hg\n0.835411 0.670823 0.750000 Hg\n0.329177 0.164589 0.750000 Hg\n0.835411 0.164589 0.750000 Hg\n",
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"density": 12.455331391182368,
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"volume_molar": 15.096547336198196,
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{
"id": "mp-1175354",
"created_at": "2022-09-04T14:48:29.281542Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.120420 0.025112 6.502771\n10.590077 0.250109 -1.082251\n-0.614175 6.426106 0.792998\nLi Mn O\n14 10 24\ndirect\n0.833237 0.250165 0.166566 Li\n0.833460 0.749773 0.166844 Li\n0.070894 0.131328 0.404179 Li\n0.070447 0.630899 0.403841 Li\n0.596108 0.369177 0.929471 Li\n0.595868 0.868689 0.929174 Li\n0.741972 0.116527 0.745535 Li\n0.742326 0.616621 0.746640 Li\n0.412211 0.116566 0.075459 Li\n0.413291 0.616626 0.075687 Li\n0.253366 0.383361 0.257589 Li\n0.254549 0.883466 0.258072 Li\n0.924226 0.383348 0.586749 Li\n0.924574 0.883415 0.587825 Li\n0.998800 0.999965 0.001316 Mn\n0.999151 0.500006 0.000834 Mn\n0.667425 0.499998 0.332526 Mn\n0.668117 0.999991 0.331994 Mn\n0.502727 0.250521 0.496870 Mn\n0.503147 0.749524 0.497284 Mn\n0.163523 0.250582 0.836073 Mn\n0.163928 0.749467 0.836549 Mn\n0.333173 0.500085 0.666513 Mn\n0.333320 0.999911 0.666677 Mn\n0.451165 0.195777 0.784532 O\n0.452355 0.695722 0.785710 O\n0.214253 0.304326 0.547599 O\n0.215387 0.804266 0.548795 O\n0.949025 0.448663 0.282425 O\n0.949759 0.948959 0.282891 O\n0.717284 0.050921 0.050378 O\n0.717652 0.551348 0.051045 O\n0.112696 0.169400 0.096885 O\n0.113377 0.668963 0.097623 O\n0.763660 0.169476 0.445923 O\n0.764180 0.668971 0.446751 O\n0.902315 0.331020 0.886703 O\n0.903135 0.830527 0.887380 O\n0.553277 0.331011 0.235678 O\n0.554130 0.830572 0.236406 O\n0.617937 0.445262 0.614736 O\n0.618126 0.945375 0.614445 O\n0.281354 0.445270 0.951313 O\n0.281284 0.945335 0.951461 O\n0.385716 0.054619 0.381933 O\n0.385194 0.554821 0.381655 O\n0.048611 0.054573 0.718879 O\n0.048288 0.554814 0.718590 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8524457566792076,
"density_atomic": 0.10805971005204572,
"volume": 444.19885984222384,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -340.18627151,
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"updated_at": "2021-11-28T01:39:46.805000Z",
"spacegroup": 12
},
{
"id": "mp-1183556",
"created_at": "2022-09-04T14:48:29.345307Z",
"structure_string": "Ca1 Y1 Cd2\n1.0\n0.000000 3.785795 3.785795\n3.785795 0.000000 3.785795\n3.785795 3.785795 0.000000\nCa Y Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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"Y",
"Cd"
],
"chemical_system": "Ca-Cd-Y",
"density": 5.413932432495898,
"density_atomic": 0.03686028728455061,
"volume": 108.51787369754264,
"volume_molar": 16.337747759562586,
"formula_full": "Ca1 Y1 Cd2",
"formula_reduced": "CaYCd2",
"formula_anonymous": "ABC2",
"energy": -11.73378032,
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"energy_uncorrected": -11.73378032,
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"spacegroup": 225
},
{
"id": "mp-1209479",
"created_at": "2022-09-04T14:48:29.364785Z",
"structure_string": "Sb8 N8 Cl8 F24\n1.0\n7.414918 0.000000 0.000000\n0.000000 8.956369 0.000000\n0.000000 0.000000 16.476821\nSb N Cl F\n8 8 8 24\ndirect\n0.138291 0.977876 0.175282 Sb\n0.861709 0.022124 0.824718 Sb\n0.361709 0.022124 0.675282 Sb\n0.861709 0.477876 0.324718 Sb\n0.638291 0.977876 0.324718 Sb\n0.138291 0.522124 0.675282 Sb\n0.638291 0.522124 0.824718 Sb\n0.361709 0.477876 0.175282 Sb\n0.177848 0.191065 0.451784 N\n0.822152 0.808935 0.548216 N\n0.322152 0.808935 0.951784 N\n0.822152 0.691065 0.048216 N\n0.677848 0.191065 0.048216 N\n0.177848 0.308935 0.951784 N\n0.677848 0.308935 0.548216 N\n0.322152 0.691065 0.451784 N\n0.010892 0.412851 0.173016 Cl\n0.989108 0.587149 0.826984 Cl\n0.489108 0.587149 0.673016 Cl\n0.989108 0.912851 0.326984 Cl\n0.510892 0.412851 0.326984 Cl\n0.010892 0.087149 0.673016 Cl\n0.510892 0.087149 0.826984 Cl\n0.489108 0.912851 0.173016 Cl\n0.166787 0.033415 0.063774 F\n0.833213 0.966585 0.936226 F\n0.333213 0.966585 0.563774 F\n0.833213 0.533415 0.436226 F\n0.666787 0.033415 0.436226 F\n0.166787 0.466585 0.563774 F\n0.666787 0.466585 0.936226 F\n0.333213 0.533415 0.063774 F\n0.382343 0.021560 0.334625 F\n0.617657 0.978440 0.665375 F\n0.117657 0.978440 0.834625 F\n0.617657 0.521560 0.165375 F\n0.882343 0.021560 0.165375 F\n0.382343 0.478440 0.834625 F\n0.882343 0.478440 0.665375 F\n0.117657 0.521560 0.334625 F\n0.385729 0.265477 0.159490 F\n0.614271 0.734523 0.840510 F\n0.114271 0.734523 0.659490 F\n0.614271 0.765477 0.340510 F\n0.885729 0.265477 0.340510 F\n0.385729 0.234523 0.659490 F\n0.885729 0.234523 0.840510 F\n0.114271 0.765477 0.159490 F\n",
"nsites": 48,
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"elements": [
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"N",
"Cl",
"F"
],
"chemical_system": "Cl-F-N-Sb",
"density": 2.7705841422424307,
"density_atomic": 0.04386614632764653,
"volume": 1094.2379036780835,
"volume_molar": 13.728447251826543,
"formula_full": "Sb8 N8 Cl8 F24",
"formula_reduced": "SbNClF3",
"formula_anonymous": "ABCD3",
"energy": -200.92142452,
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"updated_at": "2021-11-28T01:39:43.223000Z",
"spacegroup": 61
},
{
"id": "mp-1186424",
"created_at": "2022-09-04T14:48:29.373102Z",
"structure_string": "Pd3 F1\n1.0\n0.000000 3.090055 3.090055\n3.090055 0.000000 3.090055\n3.090055 3.090055 0.000000\nPd F\n3 1\ndirect\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "F-Pd",
"density": 9.518512128840706,
"density_atomic": 0.06778465143000496,
"volume": 59.01040892908384,
"volume_molar": 8.884224721902594,
"formula_full": "Pd3 F1",
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"formula_anonymous": "AB3",
"energy": -17.78183842,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:57.712000Z",
"spacegroup": 225
},
{
"id": "mp-1111402",
"created_at": "2022-09-04T14:48:29.376960Z",
"structure_string": "Rb2 Sb1 Au1 F6\n1.0\n0.000000 4.691483 4.691483\n4.691483 0.000000 4.691483\n4.691483 4.691483 0.000000\nRb Sb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.767254 0.232746 0.232746 F\n0.232746 0.232746 0.767254 F\n0.232746 0.767254 0.767254 F\n0.232746 0.767254 0.232746 F\n0.767254 0.232746 0.767254 F\n0.767254 0.767254 0.232746 F\n",
"nsites": 10,
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"elements": [
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"Au",
"F"
],
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"density": 4.853731273281723,
"density_atomic": 0.04842164768344114,
"volume": 206.51920119231553,
"volume_molar": 12.43687699222884,
"formula_full": "Rb2 Sb1 Au1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -44.25629774,
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"updated_at": "2021-11-28T01:39:57.526000Z",
"spacegroup": 225
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{
"id": "mp-19855",
"created_at": "2022-09-04T14:48:29.309647Z",
"structure_string": "Cr28 C12\n1.0\n4.505687 0.000000 0.000000\n0.000000 6.944503 0.000000\n0.000000 0.000000 12.038149\nCr C\n28 12\ndirect\n0.058855 0.064905 0.811683 Cr\n0.558855 0.435095 0.688317 Cr\n0.941145 0.564905 0.188317 Cr\n0.441145 0.935095 0.311683 Cr\n0.941145 0.935095 0.188317 Cr\n0.441145 0.564905 0.311683 Cr\n0.058855 0.435095 0.811683 Cr\n0.558855 0.064905 0.688317 Cr\n0.250489 0.067019 0.021619 Cr\n0.750489 0.432981 0.478381 Cr\n0.749511 0.567019 0.978381 Cr\n0.249511 0.932981 0.521619 Cr\n0.749511 0.932981 0.978381 Cr\n0.249511 0.567019 0.521619 Cr\n0.250489 0.432981 0.021619 Cr\n0.750489 0.067019 0.478381 Cr\n0.241715 0.750000 0.916765 Cr\n0.741715 0.750000 0.583235 Cr\n0.758285 0.250000 0.083235 Cr\n0.258285 0.250000 0.416765 Cr\n0.257518 0.750000 0.704137 Cr\n0.757518 0.750000 0.795863 Cr\n0.742482 0.250000 0.295863 Cr\n0.242482 0.250000 0.204137 Cr\n0.442145 0.750000 0.126616 Cr\n0.942145 0.750000 0.373384 Cr\n0.557855 0.250000 0.873384 Cr\n0.057855 0.250000 0.626616 Cr\n0.531737 0.033447 0.155776 C\n0.031737 0.466553 0.344224 C\n0.468263 0.533447 0.844224 C\n0.968263 0.966553 0.655776 C\n0.468263 0.966553 0.844224 C\n0.968263 0.533447 0.655776 C\n0.531737 0.466553 0.155776 C\n0.031737 0.033447 0.344224 C\n0.033870 0.750000 0.062867 C\n0.533870 0.750000 0.437133 C\n0.966130 0.250000 0.937133 C\n0.466130 0.250000 0.562867 C\n",
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],
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"density": 7.053625346332182,
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"volume": 376.67075559827373,
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"formula_full": "Cr28 C12",
"formula_reduced": "Cr7C3",
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"energy": -384.97679808,
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{
"id": "mp-1245084",
"created_at": "2022-09-04T14:48:29.313284Z",
"structure_string": "Fe32 O48\n1.0\n10.636199 -0.993743 -0.174894\n-0.992841 9.733745 -0.602541\n-0.150091 -0.580720 10.653384\nFe O\n32 48\ndirect\n0.176189 0.791750 0.043765 Fe\n0.558905 0.446375 0.822617 Fe\n0.678875 0.794321 0.791653 Fe\n0.952653 0.158184 0.420441 Fe\n0.442327 0.378341 0.330110 Fe\n0.418935 0.696294 0.876021 Fe\n0.563127 0.053037 0.777644 Fe\n0.699635 0.695251 0.052813 Fe\n0.104967 0.432277 0.594359 Fe\n0.132996 0.664932 0.765883 Fe\n0.886380 0.762581 0.225636 Fe\n0.243084 0.351646 0.907510 Fe\n0.814547 0.317290 0.683628 Fe\n0.165906 0.340262 0.320065 Fe\n0.074125 0.160982 0.071450 Fe\n0.273227 0.882958 0.641983 Fe\n0.145649 0.150303 0.622610 Fe\n0.651187 0.554721 0.585167 Fe\n0.484843 0.754460 0.555026 Fe\n0.429566 0.211884 0.013749 Fe\n0.647054 0.706836 0.351825 Fe\n0.691439 0.411363 0.141799 Fe\n0.336585 0.609682 0.155168 Fe\n0.634431 0.174890 0.358990 Fe\n0.633328 0.982743 0.079414 Fe\n0.994974 0.859409 0.874897 Fe\n0.848926 0.114169 0.845708 Fe\n0.876715 0.442709 0.401834 Fe\n0.186344 0.659750 0.391314 Fe\n0.444540 0.874786 0.303857 Fe\n0.968524 0.473928 0.990678 Fe\n0.783707 0.946028 0.530641 Fe\n0.796067 0.567302 0.491252 O\n0.759582 0.866236 0.149968 O\n0.672636 0.407101 0.691604 O\n0.911305 0.322069 0.532089 O\n0.745589 0.325596 0.293934 O\n0.770631 0.089392 0.419144 O\n0.448636 0.873000 0.704504 O\n0.423147 0.309502 0.864195 O\n0.848182 0.390207 0.087841 O\n0.998343 0.528363 0.697115 O\n0.508459 0.340279 0.161094 O\n0.550858 0.097669 0.961392 O\n0.287037 0.070887 0.635735 O\n0.064783 0.477630 0.397808 O\n0.734460 0.107437 0.694840 O\n0.335689 0.543188 0.981858 O\n0.160661 0.321651 0.736298 O\n0.085264 0.942078 0.030561 O\n0.885828 0.312725 0.844110 O\n0.539477 0.033045 0.234221 O\n0.306888 0.806441 0.175389 O\n0.870864 0.685534 0.041065 O\n0.973437 0.047723 0.557649 O\n0.053705 0.703467 0.252364 O\n0.640202 0.508216 0.983576 O\n0.683153 0.776011 0.608017 O\n0.144576 0.266926 0.485487 O\n0.521675 0.279058 0.437560 O\n0.102500 0.847560 0.723287 O\n0.095243 0.623539 0.138880 O\n0.907020 0.109674 0.002870 O\n0.100462 0.362296 0.019023 O\n0.598720 0.792934 0.955330 O\n0.329271 0.810856 0.463348 O\n0.849338 0.917802 0.811760 O\n0.532979 0.604486 0.737804 O\n0.285835 0.242070 0.278587 O\n0.036866 0.669394 0.909370 O\n0.027080 0.194986 0.253577 O\n0.827653 0.820734 0.389171 O\n0.247884 0.185060 0.999163 O\n0.729998 0.604193 0.223996 O\n0.231206 0.619996 0.629152 O\n0.578631 0.873446 0.438120 O\n0.294085 0.505945 0.298503 O\n0.266473 0.775683 0.884634 O\n0.507134 0.705620 0.221821 O\n0.524839 0.575721 0.450545 O\n",
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"volume": 1088.2665249849497,
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"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -600.94073669,
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{
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"structure_string": "V2 Ir6\n1.0\n2.732930 -4.733574 0.000000\n2.732930 4.733574 0.000000\n0.000000 0.000000 4.357791\nV Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.167503 0.335006 0.250000 Ir\n0.664994 0.832497 0.250000 Ir\n0.167503 0.832497 0.250000 Ir\n0.832497 0.664994 0.750000 Ir\n0.335006 0.167503 0.750000 Ir\n0.832497 0.167503 0.750000 Ir\n",
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{
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